EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PR0142CJCU
EPA CompTox	DTXSID1041762

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PR0142CJCU

EPA CompTox

DTXSID1041762


InChI Key	DTSSCQVCVYZGSI-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(Cl)=CC(N)=C1Cl
InChI	InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3

InChI Key

DTSSCQVCVYZGSI-UHFFFAOYSA-N

Smiles

COC(=O)C1=CC(Cl)=CC(N)=C1Cl

InChI

InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3

Property Name	Value
Molecular Formula	C8H7Cl2NO2
Molecular Weight	218.99
AlogP	2.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.32
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7Cl2NO2

Molecular Weight

218.99

AlogP

2.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

52.32

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7286-84-2
NORMAN SUSDAT
FDA SRS	PR0142CJCU
PubChem	23714
ChemSpider	22174.0

Resources

Reference

CAS NUMBER

7286-84-2

NORMAN SUSDAT

FDA SRS

PR0142CJCU

PubChem

23714

ChemSpider

22174.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CHLORAMBEN-METHYL

Structure

Physicochemical Descriptors

Cross References